Seven and eight-coordinate Fe(III) complexes containing pre-organized ligand 1,10-phenanthroline-2,9-dicarboxylic acid: Solvent effects, supramolecular interactions and DFT calculations

2019 ◽  
Vol 484 ◽  
pp. 264-275 ◽  
Author(s):  
Behnaz Ramezanpour ◽  
Masoud Mirzaei ◽  
Vida Jodaian ◽  
Mahdi Niknam Shahrak ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Dicarboxylic Acid ◽  
Solvent Effects ◽  
Supramolecular Interactions

σ-Hole halogen bonding interactions in a mixed valence cobalt(iii/ii) complex and anti-electrostatic hydrogen bonding interaction in a cobalt(iii) complex: a theoretical insight

CrystEngComm ◽  
2018 ◽  
Vol 20 (45) ◽  
pp. 7281-7292 ◽  
Author(s):  
Kousik Ghosh ◽  
Klaus Harms ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Mixed Valence ◽  
Halogen Bonding ◽  
Supramolecular Interactions ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Solid State Structures ◽  
Theoretical Insight

Supramolecular interactions in the solid state structures of a mixed valence cobalt(ii/iii) complex and a cobalt(iii) complex have been studied using DFT calculations.

scholarly journals Supramolecular interactions between catalytic species allow rational control over reaction kinetics

2019 ◽  
Vol 10 (39) ◽  
pp. 9115-9124 ◽  
Author(s):  
Abraham J. P. Teunissen ◽  
Tim F. E. Paffen ◽  
Ivo A. W. Filot ◽  
Menno D. Lanting ◽  
Roy J. C. van der Haas ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Reaction Kinetics ◽  
Phase Transfer ◽  
Supramolecular Interactions ◽  
Two Phase ◽  
Phase Transfer Catalysts ◽  
System P ◽  
Non Covalent Interactions ◽  
Rational Control ◽  
Covalent Interactions

The non-covalent interactions between two phase-transfer catalysts allow tuning of reaction kinetics from bimolecular, to pseudo 0th order, to sigmoidal. Kinetic models and DFT calculations are used to obtain detailed insight in the system.

Solvent effects on UV–Vis and FT-IR spectra of indapamide combined with DFT calculations

2019 ◽  
Vol 74 (4) ◽  
pp. 1103-1111
Author(s):  
Olcay Bolukbasi Yalcinkaya ◽  
Ayberk Yilmaz ◽  
Berat Ilhan Ceylan
Keyword(s):  
Dft Calculations ◽  
Ir Spectra ◽  
Solvent Effects ◽  
Ft Ir

A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(iii) complexes

CrystEngComm ◽  
2020 ◽  
Vol 22 (35) ◽  
pp. 5731-5742 ◽  
Author(s):  
Tanmoy Basak ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Crystal Packing ◽  
Supramolecular Interactions ◽  
Interaction Energies ◽  
Π Interactions ◽  
Solid State Structures ◽  
Theoretical Insight ◽  
Insight Into

The nature and characteristics of the C–H⋯π interactions that play an important role in crystal packing of two iron(iii) complexes have been discussed. The DFT calculations have been conducted to determine the interaction energies in these complexes.

scholarly journals Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity

2012 ◽  
Vol 8 ◽  
pp. 1485-1498 ◽  
Author(s):  
Tatyana E Shubina ◽  
Matthias Freund ◽  
Sebastian Schenker ◽  
Timothy Clark ◽  
Svetlana B Tsogoeva
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Solvent Effects ◽  
Michael Addition ◽  
Michael Reaction ◽  
Addition Reaction ◽  
Diethyl Malonate ◽  
Theoretical Studies ◽  
Michael Addition Reaction ◽  
The Michael Addition

A new guanidine-thiourea organocatalyst has been developed and applied as bifunctional organocatalyst in the Michael addition reaction of diethyl malonate to trans-β-nitrostyrene. Extensive DFT calculations, including solvent effects and dispersion corrections, as well as ab initio calculations provide a plausible description of the reaction mechanism.

scholarly journals The Reaction of Hydrogen Halides with Tetrahydroborate Anion and Hexahydro-Closo-Hexaborate Dianion

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3754
Author(s):  
Igor E. Golub ◽  
Oleg A. Filippov ◽  
Natalia V. Belkova ◽  
Lina M. Epstein ◽  
Elena S. Shubina
Keyword(s):  
Dft Calculations ◽  
Nucleophilic Substitution ◽  
Solvent Effects ◽  
Lewis Acids ◽  
Hydrogen Halides ◽  
Hydride Ion ◽  
Low Degree ◽  
Successive Substitution ◽  
Electron Deficiency ◽  
Ab Initio Dft

The mechanism of the consecutive halogenation of the tetrahydroborate anion [BH4]− by hydrogen halides (HX, X = F, Cl, Br) and hexahydro-closo-hexaborate dianion [B6H6]2− by HCl via electrophile-induced nucleophilic substitution (EINS) was established by ab initio DFT calculations [M06/6-311++G(d,p) and wB97XD/6-311++G(d,p)] in acetonitrile (MeCN), taking into account non-specific solvent effects (SMD model). Successive substitution of H− by X− resulted in increased electron deficiency of borohydrides and changes in the character of boron atoms from nucleophilic to highly electrophilic. This, in turn, increased the tendency of the B–H bond to transfer a proton rather than a hydride ion. Thus, the regularities established suggested that it should be possible to carry out halogenation more selectively with the targeted synthesis of halogen derivatives with a low degree of substitution, by stabilization of H2 complex, or by carrying out a nucleophilic substitution of B–H bonds activated by interaction with Lewis acids (BL3).

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